3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C23H23F3N4O3 — CID 142566483

IUPAC3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1CC(F)F)C(=O)NCC2
InChIInChI=1S/C23H23F3N4O3/c1-32-9-10-33-18-12-27-7-5-13(18)21-22(20-17(30-21)6-8-28-23(20)31)29-16-4-2-3-15(24)14(16)11-19(25)26/h2-5,7,12,19,29-30H,6,8-11H2,1H3,(H,28,31)
InChIKeyMORBQWXWFNBSFY-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.08
Rot. Bonds9

About 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 142566483) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID142566483
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1CC(F)F)C(=O)NCC2
InChIInChI=1S/C23H23F3N4O3/c1-32-9-10-33-18-12-27-7-5-13(18)21-22(20-17(30-21)6-8-28-23(20)31)29-16-4-2-3-15(24)14(16)11-19(25)26/h2-5,7,12,19,29-30H,6,8-11H2,1H3,(H,28,31)
InChIKeyMORBQWXWFNBSFY-UHFFFAOYSA-N
XLogP4.08
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 142566483) is 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1CC(F)F)C(=O)NCC2.
What is the InChIKey of 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is MORBQWXWFNBSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-32-9-10-33-18-12-27-7-5-13(18)21-22(20-17(30-21)6-8-28-23(20)31)29-16-4-2-3-15(24)14(16)11-19(25)26/h2-5,7,12,19,29-30H,6,8-11H2,1H3,(H,28,31).
What are the key properties of 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 460.46 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethyl)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 142566483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).